(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate

C68H85FN4O9S4 — CID 158066502

About (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate

(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate (PubChem CID 158066502) has the molecular formula C68H85FN4O9S4 and a molecular weight of 1249.71 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate.

Molecular Properties

• Compound Name: (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate
• PubChem CID: 158066502
• Molecular Formula: C68H85FN4O9S4
• Molecular Weight: 1249.71 g/mol
• Exact Mass: 1248.52
• IUPAC Name: (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)CCCSC)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CSCCCC(=O)c1cccc(-n2ncc3c2C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@]5(O)C(=O)S)[C@@]2(C)C3)c1
• InChI: InChI=1S/C36H45FN2O5S2.C32H40N2O4S2/c1-5-31(42)44-36(33(43)46-21-37)14-13-27-26-12-11-24-17-28-23(18-34(24,2)32(26)30(41)19-35(27,36)3)20-38-39(28)25-9-6-8-22(16-25)29(40)10-7-15-45-4;1-30-16-20-18-33-34(22-7-4-6-19(14-22)26(35)8-5-13-40-3)25(20)15-21(30)9-10-23-24-11-12-32(38,29(37)39)31(24,2)17-27(36)28(23)30/h6,8-9,16-17,20,26-27,30,32,41H,5,7,10-15,18-19,21H2,1-4H3;4,6-7,14-15,18,23-24,27-28,36,38H,5,8-13,16-17H2,1-3H3,(H,37,39)/t26-,27-,30-,32+,34-,35-,36-;23-,24-,27-,28+,30-,31-,32-/m00/s1
• InChIKey: FLHFMVNYBAACHX-BNHPPCRNSA-N
• XLogP: 12.77
• TPSA: 190.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.71
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate?

The IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate (CID 158066502) is (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate.

What is the SMILES notation for (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate?

The canonical SMILES for (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)CCCSC)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CSCCCC(=O)c1cccc(-n2ncc3c2C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@]5(O)C(=O)S)[C@@]2(C)C3)c1.

What is the InChIKey of (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate?

The InChIKey is FLHFMVNYBAACHX-BNHPPCRNSA-N. The full InChI is InChI=1S/C36H45FN2O5S2.C32H40N2O4S2/c1-5-31(42)44-36(33(43)46-21-37)14-13-27-26-12-11-24-17-28-23(18-34(24,2)32(26)30(41)19-35(27,36)3)20-38-39(28)25-9-6-8-22(16-25)29(40)10-7-15-45-4;1-30-16-20-18-33-34(22-7-4-6-19(14-22)26(35)8-5-13-40-3)25(20)15-21(30)9-10-23-24-11-12-32(38,29(37)39)31(24,2)17-27(36)28(23)30/h6,8-9,16-17,20,26-27,30,32,41H,5,7,10-15,18-19,21H2,1-4H3;4,6-7,14-15,18,23-24,27-28,36,38H,5,8-13,16-17H2,1-3H3,(H,37,39)/t26-,27-,30-,32+,34-,35-,36-;23-,24-,27-,28+,30-,31-,32-/m00/s1.

What are the key properties of (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate?

(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate has a molecular weight of 1249.71 g/mol, XLogP of 12.77, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid;[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(4-methylsulfanylbutanoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate is sourced from PubChem (CID 158066502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).